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| import gradio as gr | |
| import numpy as np | |
| import tempfile | |
| import os | |
| from ase.io import read | |
| from ase import units | |
| from ase.optimize import LBFGS | |
| from ase.md.verlet import VelocityVerlet | |
| from ase.md.velocitydistribution import MaxwellBoltzmannDistribution | |
| from ase.io.trajectory import Trajectory | |
| # Intentar importar Molecule3D para vista 3D nativa | |
| try: | |
| from gradio_molecule3d import Molecule3D | |
| HAVE_MOL3D = True | |
| except Exception: | |
| HAVE_MOL3D = False | |
| from orb_models.forcefield import pretrained | |
| from orb_models.forcefield.calculator import ORBCalculator | |
| # ========================= | |
| # OrbMol global model | |
| # ========================= | |
| model_calc = None | |
| def load_orbmol_model(): | |
| global model_calc | |
| if model_calc is None: | |
| try: | |
| print("Loading OrbMol model...") | |
| orbff = pretrained.orb_v3_conservative_inf_omat( | |
| device="cpu", | |
| precision="float32-high" | |
| ) | |
| model_calc = ORBCalculator(orbff, device="cpu") | |
| print("OrbMol model loaded successfully") | |
| except Exception as e: | |
| print(f"Error loading model: {e}") | |
| model_calc = None | |
| return model_calc | |
| # ========================= | |
| # Single-point (SPE) | |
| # ========================= | |
| def predict_molecule(xyz_content, charge=0, spin_multiplicity=1): | |
| try: | |
| calc = load_orbmol_model() | |
| if calc is None: | |
| return "Error: Could not load OrbMol model", "" | |
| if not xyz_content.strip(): | |
| return "Error: Please enter XYZ coordinates", "" | |
| with tempfile.NamedTemporaryFile(mode="w", suffix=".xyz", delete=False) as f: | |
| f.write(xyz_content) | |
| xyz_file = f.name | |
| atoms = read(xyz_file) | |
| atoms.info = {"charge": int(charge), "spin": int(spin_multiplicity)} | |
| atoms.calc = calc | |
| energy = atoms.get_potential_energy() # eV | |
| forces = atoms.get_forces() # eV/Å | |
| lines = [] | |
| lines.append(f"Total Energy: {energy:.6f} eV\n") | |
| lines.append("Atomic Forces:") | |
| for i, f in enumerate(forces): | |
| lines.append(f"Atom {i+1}: [{f[0]:.4f}, {f[1]:.4f}, {f[2]:.4f}] eV/Å") | |
| max_force = float(np.max(np.linalg.norm(forces, axis=1))) | |
| lines.append(f"\nMax Force: {max_force:.4f} eV/Å") | |
| os.unlink(xyz_file) | |
| return "\n".join(lines), "Calculation completed with OrbMol" | |
| except Exception as e: | |
| return f"Error during calculation: {str(e)}", "Error" | |
| # ========================= | |
| # Trajectory → HTML 3D fallback | |
| # ========================= | |
| def traj_to_html(traj_path, width=520, height=520, interval_ms=200): | |
| traj = Trajectory(traj_path) | |
| xyz_frames = [] | |
| for atoms in traj: | |
| symbols = atoms.get_chemical_symbols() | |
| coords = atoms.get_positions() | |
| parts = [str(len(symbols)), "frame"] | |
| for s, (x, y, z) in zip(symbols, coords): | |
| parts.append(f"{s} {x:.6f} {y:.6f} {z:.6f}") | |
| xyz_frames.append("\n".join(parts)) | |
| html = f""" | |
| <div id="viewer_md" style="width:{width}px; height:{height}px;"></div> | |
| <script src="https://3dmol.org/build/3Dmol-min.js"></script> | |
| <script> | |
| (function() {{ | |
| var viewer = $3Dmol.createViewer("viewer_md", {{backgroundColor: 'white'}}); | |
| var frames = {xyz_frames!r}; | |
| var i = 0; | |
| function show(i) {{ | |
| viewer.clear(); | |
| viewer.addModel(frames[i], "xyz"); | |
| viewer.setStyle({{}}, {{stick: {{}}}}); | |
| viewer.zoomTo(); | |
| viewer.render(); | |
| }} | |
| if(frames.length>0) show(0); | |
| if(frames.length>1) setInterval(function(){{ | |
| i=(i+1)%frames.length; show(i); | |
| }}, {int(interval_ms)}); | |
| }})(); | |
| </script> | |
| """ | |
| return html | |
| # ========================= | |
| # MD with OrbMol | |
| # ========================= | |
| def run_md(xyz_content, charge=0, spin_multiplicity=1, | |
| steps=100, temperature=300, timestep=1.0): | |
| try: | |
| calc = load_orbmol_model() | |
| if calc is None: | |
| return "Error: Could not load OrbMol model", "" | |
| if not xyz_content.strip(): | |
| return "Error: Please enter XYZ coordinates", "" | |
| # Leer estructura | |
| with tempfile.NamedTemporaryFile(mode="w", suffix=".xyz", delete=False) as f: | |
| f.write(xyz_content) | |
| xyz_file = f.name | |
| atoms = read(xyz_file) | |
| atoms.info = {"charge": int(charge), "spin": int(spin_multiplicity)} | |
| atoms.calc = calc | |
| # Pre-relajación ligera | |
| opt = LBFGS(atoms, logfile=None) | |
| opt.run(fmax=0.05, steps=20) | |
| MaxwellBoltzmannDistribution(atoms, temperature_K=2*float(temperature)) | |
| dyn = VelocityVerlet(atoms, timestep=float(timestep) * units.fs) | |
| tf = tempfile.NamedTemporaryFile(suffix=".traj", delete=False) | |
| tf.close() | |
| traj = Trajectory(tf.name, "w", atoms) | |
| dyn.attach(traj.write, interval=1) | |
| dyn.run(int(steps)) | |
| if HAVE_MOL3D: | |
| # Mostrar último frame en Molecule3D | |
| last = traj[-1] | |
| mol_xyz = f"{len(last)}\nFinal frame\n" | |
| for s, (x, y, z) in zip(last.get_chemical_symbols(), last.get_positions()): | |
| mol_xyz += f"{s} {x:.6f} {y:.6f} {z:.6f}\n" | |
| view = Molecule3D(value=mol_xyz, label="Final Frame (XYZ)") | |
| else: | |
| view = traj_to_html(tf.name) | |
| try: | |
| os.unlink(xyz_file) | |
| except Exception: | |
| pass | |
| return f"MD completed: {int(steps)} steps at {int(temperature)} K", view | |
| except Exception as e: | |
| return f"Error during MD simulation: {str(e)}", "" | |
| # ========================= | |
| # Ejemplos | |
| # ========================= | |
| examples = [ | |
| ["""2 | |
| Hydrogen molecule | |
| H 0.0 0.0 0.0 | |
| H 0.0 0.0 0.74""", 0, 1], | |
| ["""3 | |
| Water molecule | |
| O 0.0000 0.0000 0.0000 | |
| H 0.7571 0.0000 0.5864 | |
| H -0.7571 0.0000 0.5864""", 0, 1], | |
| ["""5 | |
| Methane | |
| C 0.0000 0.0000 0.0000 | |
| H 1.0890 0.0000 0.0000 | |
| H -0.3630 1.0267 0.0000 | |
| H -0.3630 -0.5133 0.8887 | |
| H -0.3630 -0.5133 -0.8887""", 0, 1], | |
| ] | |
| # ========================= | |
| # Gradio UI | |
| # ========================= | |
| with gr.Blocks(theme=gr.themes.Ocean(), title="OrbMol Demo") as demo: | |
| with gr.Tabs(): | |
| # -------- Tab 1: Single Point -------- | |
| with gr.Tab("Single Point Energy"): | |
| with gr.Row(): | |
| with gr.Column(scale=2): | |
| with gr.Column(variant="panel"): | |
| gr.Markdown("# OrbMol Demo - Quantum-Accurate Predictions") | |
| gr.Markdown("OrbMol is a neural network potential trained on the OMol25 dataset.") | |
| xyz_input = gr.Textbox( | |
| label="XYZ Coordinates", | |
| placeholder="Paste XYZ here...", | |
| lines=12, | |
| ) | |
| with gr.Row(): | |
| charge_input = gr.Slider(value=0, minimum=-10, maximum=10, step=1, label="Charge") | |
| spin_input = gr.Slider(value=1, minimum=1, maximum=11, step=1, label="Spin Multiplicity") | |
| predict_btn = gr.Button("Run OrbMol Prediction", variant="primary") | |
| with gr.Column(variant="panel", min_width=500): | |
| results_output = gr.Textbox(label="Energy & Forces", lines=15, interactive=False) | |
| status_output = gr.Textbox(label="Status", interactive=False, max_lines=1) | |
| gr.Examples(examples=examples, inputs=[xyz_input, charge_input, spin_input]) | |
| predict_btn.click( | |
| predict_molecule, | |
| inputs=[xyz_input, charge_input, spin_input], | |
| outputs=[results_output, status_output], | |
| ) | |
| with gr.Sidebar(open=True): | |
| gr.Markdown("## Learn more about OrbMol") | |
| with gr.Accordion("What is OrbMol?", open=False): | |
| gr.Markdown("* Neural network potential for molecules\n* Built on Orb-v3, trained on OMol25\n* Supports charge and spin") | |
| with gr.Accordion("Benchmarks", open=False): | |
| gr.Markdown("* <1 kcal/mol error on Wiggle150\n* Accurate protein–ligand binding energies\n* Stable MD on biomolecules >20k atoms") | |
| with gr.Accordion("Disclaimers", open=False): | |
| gr.Markdown("* Validate results for your use case\n* Training level of theory may limit accuracy") | |
| # -------- Tab 2: MD -------- | |
| with gr.Tab("Molecular Dynamics"): | |
| with gr.Row(): | |
| with gr.Column(scale=2): | |
| xyz_input_md = gr.Textbox(label="XYZ Coordinates", lines=12) | |
| charge_input_md = gr.Slider(value=0, minimum=-10, maximum=10, step=1, label="Charge") | |
| spin_input_md = gr.Slider(value=1, minimum=1, maximum=11, step=1, label="Spin Multiplicity") | |
| steps_input = gr.Slider(value=100, minimum=10, maximum=1000, step=10, label="Steps") | |
| temp_input = gr.Slider(value=300, minimum=10, maximum=1000, step=10, label="Temperature (K)") | |
| timestep_input = gr.Slider(value=1.0, minimum=0.1, maximum=5.0, step=0.1, label="Timestep (fs)") | |
| run_md_btn = gr.Button("Run MD Simulation", variant="primary") | |
| with gr.Column(variant="panel", min_width=520): | |
| md_status = gr.Textbox(label="MD Status", lines=2, interactive=False) | |
| md_view = gr.HTML() if not HAVE_MOL3D else Molecule3D(label="Trajectory Viewer") | |
| run_md_btn.click( | |
| run_md, | |
| inputs=[xyz_input_md, charge_input_md, spin_input_md, steps_input, temp_input, timestep_input], | |
| outputs=[md_status, md_view], | |
| ) | |
| print("Starting OrbMol model loading...") | |
| load_orbmol_model() | |
| if __name__ == "__main__": | |
| demo.launch(server_name="0.0.0.0", server_port=7860, show_error=True) | |